(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid

C15H22N2O3 — CID 107273040

IUPAC(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCc1ccccc1N)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)9-13(15(19)20)17-14(18)8-7-11-5-3-4-6-12(11)16/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyGCAPRDTXSSMHKQ-CYBMUJFWSA-N
MW278.35 g/mol
LogP1.82
Rot. Bonds7

About (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid

(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid (PubChem CID 107273040) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
PubChem CID107273040
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCc1ccccc1N)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)9-13(15(19)20)17-14(18)8-7-11-5-3-4-6-12(11)16/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyGCAPRDTXSSMHKQ-CYBMUJFWSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
3-(2-aminophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 107272981
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
3-(2-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 107273207
3-(2-aminophenyl)-N-(5-hydroxypentan-2-yl)propanamide
CID 107273243
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethylpropanamide
CID 61466661
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethyl-3-phenylpropanamide;hydrochloride
CID 120610630
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 120516070

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid (CID 107273040) is (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)CCc1ccccc1N)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is GCAPRDTXSSMHKQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)9-13(15(19)20)17-14(18)8-7-11-5-3-4-6-12(11)16/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid?
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 107273040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).